1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone

C22H25N3OSe — CID 3076058

IUPAC1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(Cc2ccccc2)(N2CCCCC2)[Se]1
InChIInChI=1S/C22H25N3OSe/c1-18(26)21-23-25(20-13-7-3-8-14-20)22(27-21,24-15-9-4-10-16-24)17-19-11-5-2-6-12-19/h2-3,5-8,11-14H,4,9-10,15-17H2,1H3
InChIKeyIQEVXHCAWOIYPH-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.50
Rot. Bonds5

About 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone

1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone (PubChem CID 3076058) has the molecular formula C22H25N3OSe and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone
PubChem CID3076058
Molecular FormulaC22H25N3OSe
Molecular Weight426.42 g/mol
Exact Mass427.12
IUPAC Name1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone
SMILESCC(=O)C1=NN(c2ccccc2)C(Cc2ccccc2)(N2CCCCC2)[Se]1
InChIInChI=1S/C22H25N3OSe/c1-18(26)21-23-25(20-13-7-3-8-14-20)22(27-21,24-15-9-4-10-16-24)17-19-11-5-2-6-12-19/h2-3,5-8,11-14H,4,9-10,15-17H2,1H3
InChIKeyIQEVXHCAWOIYPH-UHFFFAOYSA-N
XLogP3.50
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone?
The IUPAC name of 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone (CID 3076058) is 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone.
What is the SMILES notation for 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone?
The canonical SMILES for 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone is CC(=O)C1=NN(c2ccccc2)C(Cc2ccccc2)(N2CCCCC2)[Se]1.
What is the InChIKey of 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone?
The InChIKey is IQEVXHCAWOIYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OSe/c1-18(26)21-23-25(20-13-7-3-8-14-20)22(27-21,24-15-9-4-10-16-24)17-19-11-5-2-6-12-19/h2-3,5-8,11-14H,4,9-10,15-17H2,1H3.
What are the key properties of 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone?
1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone has a molecular weight of 426.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-4-phenyl-5-piperidin-1-yl-1,3,4-selenadiazol-2-yl)ethanone is sourced from PubChem (CID 3076058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).